5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate

C11H13NO5S — CID 139085053

IUPAC5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate
SMILESCc1cc(C)c2ccc[nH+]c2c1O.O=S(=O)([O-])O
InChIInChI=1S/C11H11NO.H2O4S/c1-7-6-8(2)11(13)10-9(7)4-3-5-12-10;1-5(2,3)4/h3-6,13H,1-2H3;(H2,1,2,3,4)
InChIKeyHZUYWPBAYYGPKU-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.98
Rot. Bonds

About 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate

5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate (PubChem CID 139085053) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate.

Molecular Properties

Compound Name5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate
PubChem CID139085053
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate
SMILESCc1cc(C)c2ccc[nH+]c2c1O.O=S(=O)([O-])O
InChIInChI=1S/C11H11NO.H2O4S/c1-7-6-8(2)11(13)10-9(7)4-3-5-12-10;1-5(2,3)4/h3-6,13H,1-2H3;(H2,1,2,3,4)
InChIKeyHZUYWPBAYYGPKU-UHFFFAOYSA-N
XLogP0.98
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(quinolin-1-ium-8-ol);sulfate
CID 8639
lithium quinolin-1-ium-8-ol
CID 166010386
lithium 5-tert-butylquinolin-1-ium-8-olate
CID 140800976
phthalate;bis(quinolin-1-ium-8-ol)
CID 163359214
5,7-dimethylquinolin-8-ol
CID 118341298
4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
4-methylnaphthalene-2-sulfonic acid
CID 15706019
4-(5-amino-2-hydroxy-3-methylphenyl)benzenesulfonic acid
CID 169439014
2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 87891553
1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 157388254
N-(4-hydroxy-3,5-dimethylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 13437572
4-(2-hydroxy-6-methylphenyl)sulfonyl-2,6-dimethylphenol
CID 101301909

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate?
The IUPAC name of 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate (CID 139085053) is 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate.
What is the SMILES notation for 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate?
The canonical SMILES for 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate is Cc1cc(C)c2ccc[nH+]c2c1O.O=S(=O)([O-])O.
What is the InChIKey of 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate?
The InChIKey is HZUYWPBAYYGPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.H2O4S/c1-7-6-8(2)11(13)10-9(7)4-3-5-12-10;1-5(2,3)4/h3-6,13H,1-2H3;(H2,1,2,3,4).
What are the key properties of 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate?
5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate has a molecular weight of 271.29 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate is sourced from PubChem (CID 139085053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).